4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one

C13H11N3O6 — CID 135501361

IUPAC4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1O
InChIInChI=1S/C13H11N3O6/c1-22-9-6-7(2-4-8(9)17)3-5-10-14-12(18)11(16(20)21)13(19)15-10/h2-6,17H,1H3,(H2,14,15,18,19)/b5-3-
InChIKeyKPRKULJGDYAYBH-HYXAFXHYSA-N
MW305.25 g/mol
LogP1.27
Rot. Bonds4

About 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one

4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135501361) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
PubChem CID135501361
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1O
InChIInChI=1S/C13H11N3O6/c1-22-9-6-7(2-4-8(9)17)3-5-10-14-12(18)11(16(20)21)13(19)15-10/h2-6,17H,1H3,(H2,14,15,18,19)/b5-3-
InChIKeyKPRKULJGDYAYBH-HYXAFXHYSA-N
XLogP1.27
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one (CID 135501361) is 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one is COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1O.
What is the InChIKey of 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is KPRKULJGDYAYBH-HYXAFXHYSA-N. The full InChI is InChI=1S/C13H11N3O6/c1-22-9-6-7(2-4-8(9)17)3-5-10-14-12(18)11(16(20)21)13(19)15-10/h2-6,17H,1H3,(H2,14,15,18,19)/b5-3-.
What are the key properties of 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 305.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135501361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).